1-(4-{[2-(5-methylfuran-2-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 530282
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(nc2c(c1NCCc1oc(cc1)C)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-14-6-7-16(28-14)8-11-23-20-17-9-12-26(15(2)27)13-19(17)24-21(25-20)18-5-3-4-10-22-18/h3-7,10H,8-9,11-13H2,1-2H3,(H,23,24,25)
• InChIKey: DZHGOWJXANPUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(5-methylfuran-2-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(5-methylfuran-2-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[2-(5-methyl-2-furyl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.422064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1798828
• LogD (pH = 7.4): 2.1814492
• Log P: 2.1814692
• 摩尔折射率: 118.7317 cm^3
• 极化性: 40.576595 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5